Utilize este identificador para referenciar este registo: http://hdl.handle.net/1822/48427

TítuloAdsorption of H₂, O₂, H₂O, OH and H on monolayer MoS₂
Autor(es)Ferreira, Fábio
Carvalho, Alexandra
Moura, Ícaro J M
Coutinho, José
Ribeiro, R. M.
Palavras-chaveAdsorption
MoS2
DFT
Data2018
EditoraInstitute of Physics Publishing
RevistaJournal of Physics: Condensed Matter
Resumo(s)Hydrogen and hydrogen-containing gases are commonly used as reductants in chemical vapor deposition (CVD) growth of MoS<sub>2</sub>. Here, we consider the defects resulting from the presence of hydrogen during growth and the resulting electronically active defects. In particular, we find that the interstitial hydrogen defect is a negative-$U$ center with amphoteric donor and acceptor properties. Additionally, we consider the effects of the interaction with water and oxygen. The defects are analysed using density functional theory calculations.
Tipoarticle
URIhttp://hdl.handle.net/1822/48427
DOI10.1088/1361-648X/aaa03f
ISSN0953-8984
Arbitragem científicayes
AcessoembargoedAccess (1 Year)
Aparece nas coleções:CDF - CEP - Artigos/Papers (with refereeing)

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